In silico ADME-Tox modeling: progress and prospects

S Alqahtani - Expert opinion on drug metabolism & toxicology, 2017 - Taylor & Francis
Introduction: Although significant progress has been made in high-throughput screening of
absorption, distribution, metabolism and excretion, and toxicity (ADME-Tox) properties in …

Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches

H Kim, E Kim, I Lee, B Bae, M Park, H Nam - … and Bioprocess Engineering, 2020 - Springer
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …

Machine learning in predictive toxicology: recent applications and future directions for classification models

MWH Wang, JM Goodman… - Chemical research in …, 2020 - ACS Publications
In recent times, machine learning has become increasingly prominent in predictive
toxicology as it has shifted from in vivo studies toward in silico studies. Currently, in vitro …

DeepDILI: deep learning-powered drug-induced liver injury prediction using model-level representation

T Li, W Tong, R Roberts, Z Liu… - Chemical research in …, 2020 - ACS Publications
Drug-induced liver injury (DILI) is the most frequently reported single cause of safety-related
withdrawal of marketed drugs. It is essential to identify drugs with DILI potential at the early …

Review of machine learning and deep learning models for toxicity prediction

W Guo, J Liu, F Dong, M Song, Z Li… - Experimental …, 2023 - journals.sagepub.com
The ever-increasing number of chemicals has raised public concerns due to their adverse
effects on human health and the environment. To protect public health and the environment …

An in silico model for predicting drug-induced hepatotoxicity

S He, T Ye, R Wang, C Zhang, X Zhang, G Sun… - International journal of …, 2019 - mdpi.com
As one of the leading causes of drug failure in clinical trials, drug-induced liver injury (DILI)
seriously impeded the development of new drugs. Assessing the DILI risk of drug candidates …

Comparing machine learning algorithms for predicting drug-induced liver injury (DILI)

E Minerali, DH Foil, KM Zorn, TR Lane… - Molecular …, 2020 - ACS Publications
Drug-induced liver injury (DILI) is one the most unpredictable adverse reactions to
xenobiotics in humans and the leading cause of postmarketing withdrawals of approved …

In silico modeling-based new alternative methods to predict drug and herb-induced liver injury: A review

HK Shin, R Huang, M Chen - Food and Chemical Toxicology, 2023 - Elsevier
New approach methods (NAMs) have been developed to predict a wide range of toxicities
through innovative technologies. Liver injury is one of the most extensively studied …

Predicting drug-induced liver injury using convolutional neural network and molecular fingerprint-embedded features

TH Nguyen-Vo, L Nguyen, N Do, PH Le, TN Nguyen… - ACS …, 2020 - ACS Publications
As a critical issue in drug development and postmarketing safety surveillance, drug-induced
liver injury (DILI) leads to failures in clinical trials as well as retractions of on-market …

Ensemble models based on QuBiLS-MAS features and shallow learning for the prediction of drug-induced liver toxicity: improving deep learning and traditional …

JR Mora, Y Marrero-Ponce… - Chemical Research …, 2020 - ACS Publications
Drug-induced liver injury (DILI) is a key safety issue in the drug discovery pipeline and a
regulatory concern. Thus, many in silico tools have been proposed to improve the …